8-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 663671
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(nn(c1)CCO)C)CN1CCC2(NC(=O)C(C2)c2ccccc2)CC1
• Canonical SMILES: OCCn1cc(c(n1)C)CN1CCC2(CC1)CC(C(=O)N2)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-16-18(15-25(23-16)11-12-26)14-24-9-7-21(8-10-24)13-19(20(27)22-21)17-5-3-2-4-6-17/h2-6,15,19,26H,7-14H2,1H3,(H,22,27)
• InChIKey: VWXUKMAQACBCGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.081104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9722121
• LogD (pH = 7.4): -0.19817439
• Log P: 0.6413571
• 摩尔折射率: 116.6679 cm^3
• 极化性: 40.55977 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.22
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5